(4-acetyloxy-2,3-dimethylnaphthalen-1-yl) acetate

C16H16O4 — CID 4077745

IUPAC(4-acetyloxy-2,3-dimethylnaphthalen-1-yl) acetate
SMILESCC(=O)Oc1c(C)c(C)c(OC(C)=O)c2ccccc12
InChIInChI=1S/C16H16O4/c1-9-10(2)16(20-12(4)18)14-8-6-5-7-13(14)15(9)19-11(3)17/h5-8H,1-4H3
InChIKeyVSRIGQPGMBVZBS-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.31
Rot. Bonds2

About (4-acetyloxy-2,3-dimethylnaphthalen-1-yl) acetate

(4-acetyloxy-2,3-dimethylnaphthalen-1-yl) acetate (PubChem CID 4077745) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is (4-acetyloxy-2,3-dimethylnaphthalen-1-yl) acetate.

Molecular Properties

Compound Name(4-acetyloxy-2,3-dimethylnaphthalen-1-yl) acetate
PubChem CID4077745
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name(4-acetyloxy-2,3-dimethylnaphthalen-1-yl) acetate
SMILESCC(=O)Oc1c(C)c(C)c(OC(C)=O)c2ccccc12
InChIInChI=1S/C16H16O4/c1-9-10(2)16(20-12(4)18)14-8-6-5-7-13(14)15(9)19-11(3)17/h5-8H,1-4H3
InChIKeyVSRIGQPGMBVZBS-UHFFFAOYSA-N
XLogP3.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-acetyloxy-2,3-dimethylnaphthalen-1-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-hydroxy-2-methoxy-3-methylnaphthalen-1-yl) acetate
CID 19873003
(2,3,4,5,6-pentamethylphenyl) acetate
CID 12655239
(3-iodo-2-methylnaphthalen-1-yl) acetate
CID 118556797
[4-hydroxy-2-methyl-3-(3-methylbut-2-enoyl)naphthalen-1-yl] acetate
CID 24974550
(10-nitroanthracen-9-yl) acetate
CID 177437243
(2,6-dihydroxyphenyl) acetate
CID 19910305
(10-acetyloxy-11-oxobenzo[b]fluoren-5-yl) acetate
CID 15294322
(3,4-dimethylquinolin-2-yl) acetate
CID 175492978
(1-acetyl-2-methylindol-3-yl) acetate
CID 15565752
[4-acetyloxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalen-1-yl] acetate
CID 5379593
[4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl] acetate
CID 164565131
(5-acetyloxy-1-methylnaphthalen-2-yl) acetate
CID 68947092

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-2,3-dimethylnaphthalen-1-yl) acetate?
The IUPAC name of (4-acetyloxy-2,3-dimethylnaphthalen-1-yl) acetate (CID 4077745) is (4-acetyloxy-2,3-dimethylnaphthalen-1-yl) acetate.
What is the SMILES notation for (4-acetyloxy-2,3-dimethylnaphthalen-1-yl) acetate?
The canonical SMILES for (4-acetyloxy-2,3-dimethylnaphthalen-1-yl) acetate is CC(=O)Oc1c(C)c(C)c(OC(C)=O)c2ccccc12.
What is the InChIKey of (4-acetyloxy-2,3-dimethylnaphthalen-1-yl) acetate?
The InChIKey is VSRIGQPGMBVZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-9-10(2)16(20-12(4)18)14-8-6-5-7-13(14)15(9)19-11(3)17/h5-8H,1-4H3.
What are the key properties of (4-acetyloxy-2,3-dimethylnaphthalen-1-yl) acetate?
(4-acetyloxy-2,3-dimethylnaphthalen-1-yl) acetate has a molecular weight of 272.30 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-2,3-dimethylnaphthalen-1-yl) acetate is sourced from PubChem (CID 4077745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).